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US11458138, Example 178

E3L027778
Internal ID: BDB027778
Activity data available Local docking-ready structure
Dock with O95835
Structure
/e3_file/ligand_db/generated/BDB027778/BDB027778.sdf
Basic Properties
Compound ID
E3L027778
Internal ID
BDB027778
Molecular formula
C15H16N6
Molecular weight
280.335000
Exact mass
280.143645
XLogP
2.3897
TPSA
68.5200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 4
Activity summary
IC50 > 2500.00000000 nM
1 activity record(s) imported
InChIKey
PPMJDYKPELNAJL-UHFFFAOYSA-N
SMILES
Cn1cncc1-c1nc(NC2(C)CC2)c2ccncc2n1
Aliases
BDBM574349 (preferred) US11458138, Example 178 (source_name) BDBM574349 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM574349 medium
; target=Serine/threonine-protein kinase LATS1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM574349 Open - 10.7270/Q21Z47NH
PubChem CID137350717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cncc1-c1nc(NC2(C)CC2)c2ccncc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027778/BDB027778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027778/BDB027778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027778/BDB027778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027778/BDB027778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027778/BDB027778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM574349 IC50 >2500 nM Low DOI: 10.7270/Q21Z47NH 1